MMsINC Database Search


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MMsINC code: MMs03401206

Type: Ionized
Formula: C₁₂H₂₀N+

SMILES:

[NH3+]C(Cc1ccccc1)CCCC

InChI:

InChI=1/C12H19N/c1-2-3-9-12(13)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10,13H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9017 kcal/mol

Physical Properties
Molecular Weight: 178.299 g/mol	logS: -2.6463	SlogP: 2.02977	Reactive groups: 0

Topological Properties
Globularity: 0.0762601	Sterimol/B1: 2.72775	Sterimol/B2: 3.64732	Sterimol/B3: 3.977
Sterimol/B4: 3.98917	Sterimol/L: 15.0269

Surface and Volume Properties
Accessible surface: 439.459	Positive charged surface: 322.829	Negative charged surface: 116.63	Volume: 213.5
Hydrophobic surface: 370.664	Hydrophilic surface: 68.795

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03401205
PUBCHEM-ZINC05822208